(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione

C18H17N3O3 — CID 6368616

IUPAC(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)o1
InChIInChI=1S/C18H17N3O3/c22-17-15(18(23)21(19-17)13-6-2-1-3-7-13)12-14-8-9-16(24-14)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11H2,(H,19,22)/b15-12-
InChIKeyUHFILINHYQNIPS-QINSGFPZSA-N
MW323.35 g/mol
LogP2.34
Rot. Bonds3

About (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 6368616) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID6368616
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)o1
InChIInChI=1S/C18H17N3O3/c22-17-15(18(23)21(19-17)13-6-2-1-3-7-13)12-14-8-9-16(24-14)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11H2,(H,19,22)/b15-12-
InChIKeyUHFILINHYQNIPS-QINSGFPZSA-N
XLogP2.34
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6386947
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023642
(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027637
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (CID 6368616) is (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)o1.
What is the InChIKey of (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is UHFILINHYQNIPS-QINSGFPZSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17-15(18(23)21(19-17)13-6-2-1-3-7-13)12-14-8-9-16(24-14)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11H2,(H,19,22)/b15-12-.
What are the key properties of (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 323.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 6368616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).